#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:06:06 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/71/4517192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517192
loop_
_publ_author_name
'Morris, David M.'
'Merola, Joseph S.'
_publ_section_title
;
 Octametallic Cluster of Cp*Ir(glycinato) Cations.
;
_journal_issue                   26
_journal_name_full               'ACS omega'
_journal_page_first              22126
_journal_page_last               22132
_journal_paper_doi               10.1021/acsomega.9b03267
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety
'C36 H57 Ir3 N3 O6, 3(B F4), 5(C3 H7 N O), C3 H6'
_chemical_formula_sum            'C54 H98 B3 F12 Ir3 N8 O11'
_chemical_formula_weight         1872.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                97.538(2)
_cell_angle_beta                 93.547(2)
_cell_angle_gamma                94.776(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8589(3)
_cell_length_b                   12.0553(3)
_cell_length_c                   24.3256(6)
_cell_measurement_reflns_used    23616
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      32.1160
_cell_measurement_theta_min      3.8050
_cell_volume                     3426.29(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8.0061
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   57.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -62.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   77.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00    4.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega  -79.00  -51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -77.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega -100.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -57.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -85.0000   32.1059 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -23.00    5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -82.0000  111.3713 28

#__ type_ start__ end____ width___ exp.time_
  9 omega -100.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega  -62.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   77.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 11 omega  -71.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315   95.0000 -123.0000 99

#__ type_ start__ end____ width___ exp.time_
 12 omega -100.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -57.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 13 omega -100.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -29.5315  -57.0000  -30.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            78945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.503
_diffrn_reflns_theta_min         3.581
_exptl_absorpt_coefficient_mu    5.903
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_preparation       'Cp*Ir(glycine)Cl and AgBF4'
_exptl_crystal_recrystallization_method 'From DMF and hexanes'
_exptl_crystal_size_max          0.4193
_exptl_crystal_size_mid          0.1983
_exptl_crystal_size_min          0.1181
_refine_diff_density_max         2.213
_refine_diff_density_min         -2.219
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         22990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0158P)²+8.8381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18886
_reflns_number_total             22990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b03267_si_002.cif
_cod_data_source_block           dmmxi062a_abs_compound_5
_cod_depositor_comments
'Adding full bibliography for 4517188--4517193.cif.'
_cod_database_code               4517192
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), C32(H32A,H32B), C34(H34A,H34B),
 C36(H36A,H36B), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
2.b Aromatic/amide H refined with riding coordinates:
 C13D(H13D), C4D(H4D), C7D(H7D), C12D(H12D), C2AA(H2AA)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C14D(H14A,H14B,H14C), C15D(H15A,H15B,H15C), C5D(H5DA,H5DB,H5DC), C6D(H6DA,H6DB,
 H6DC), C8D(H8DA,H8DB,H8DC), C9D(H9DA,H9DB,H9DC), C10D(H10D,H10E,H10F),
 C11D(H11A,H11B,H11C), C3AA(H3AA,H3AB,H3AC), C4AA(H4AA,H4AB,H4AC)
;
_olex2_exptl_crystal_mounting_method fiber
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ir1 Ir 0.21253(2) 0.54572(2) 0.63835(2) 0.00998(4) Uani 1 1 d .
Ir2 Ir 0.38496(2) 0.20880(2) 0.73302(2) 0.01257(4) Uani 1 1 d .
Ir3 Ir 0.04861(2) 0.42919(2) 0.82746(2) 0.01158(4) Uani 1 1 d .
O1 O 0.1406(2) 0.5129(2) 0.71338(12) 0.0126(6) Uani 1 1 d .
O2 O 0.1485(2) 0.5694(3) 0.80514(12) 0.0142(6) Uani 1 1 d .
O3 O 0.3675(2) 0.5246(2) 0.68443(13) 0.0139(6) Uani 1 1 d .
O4 O 0.3276(2) 0.3437(2) 0.69403(12) 0.0125(6) Uani 1 1 d .
O5 O 0.3678(2) 0.3191(3) 0.80755(13) 0.0165(6) Uani 1 1 d .
O6 O 0.1820(2) 0.3365(3) 0.79583(12) 0.0150(6) Uani 1 1 d .
N1 N 0.2397(3) 0.7049(3) 0.69002(15) 0.0139(7) Uani 1 1 d .
H1A H 0.306580 0.741136 0.682979 0.017 Uiso 1 1 calc R
H1B H 0.183028 0.748081 0.682119 0.017 Uiso 1 1 calc R
N2 N 0.5342(3) 0.3203(3) 0.73700(16) 0.0170(8) Uani 1 1 d .
H2A H 0.575179 0.319583 0.769834 0.020 Uiso 1 1 calc R
H2B H 0.577644 0.296615 0.708980 0.020 Uiso 1 1 calc R
N3 N 0.1749(3) 0.4612(3) 0.89452(15) 0.0155(7) Uani 1 1 d .
H3A H 0.176731 0.534267 0.910144 0.019 Uiso 1 1 calc R
H3B H 0.156804 0.417168 0.920911 0.019 Uiso 1 1 calc R
C1 C 0.2641(3) 0.5311(4) 0.55518(17) 0.0129(8) Uani 1 1 d .
C2 C 0.2181(3) 0.4210(4) 0.56639(17) 0.0122(8) Uani 1 1 d .
C3 C 0.1036(3) 0.4274(4) 0.57978(18) 0.0140(8) Uani 1 1 d .
C4 C 0.0754(3) 0.5424(4) 0.57736(18) 0.0151(8) Uani 1 1 d .
C5 C 0.1746(3) 0.6040(4) 0.56080(18) 0.0134(8) Uani 1 1 d .
C6 C 0.3796(4) 0.5589(4) 0.53680(19) 0.0177(9) Uani 1 1 d .
H6A H 0.399015 0.640391 0.544209 0.027 Uiso 1 1 calc GR
H6B H 0.380386 0.533749 0.496857 0.027 Uiso 1 1 calc GR
H6C H 0.435177 0.521016 0.557242 0.027 Uiso 1 1 calc GR
C7 C 0.2806(4) 0.3178(4) 0.56263(19) 0.0167(9) Uani 1 1 d .
H7A H 0.362437 0.339552 0.565574 0.025 Uiso 1 1 calc GR
H7B H 0.258849 0.271048 0.526881 0.025 Uiso 1 1 calc GR
H7C H 0.261342 0.275326 0.592981 0.025 Uiso 1 1 calc GR
C8 C 0.0272(4) 0.3337(4) 0.59463(19) 0.0173(9) Uani 1 1 d .
H8A H 0.063689 0.301856 0.625470 0.026 Uiso 1 1 calc GR
H8B H 0.011617 0.275315 0.562365 0.026 Uiso 1 1 calc GR
H8C H -0.044255 0.361962 0.605849 0.026 Uiso 1 1 calc GR
C9 C -0.0388(4) 0.5847(4) 0.5847(2) 0.0201(10) Uani 1 1 d .
H9A H -0.083602 0.535208 0.605743 0.030 Uiso 1 1 calc GR
H9B H -0.078239 0.585557 0.548175 0.030 Uiso 1 1 calc GR
H9C H -0.029349 0.661046 0.605051 0.030 Uiso 1 1 calc GR
C10 C 0.1844(4) 0.7251(4) 0.5515(2) 0.0189(9) Uani 1 1 d .
H10A H 0.123581 0.763206 0.569372 0.028 Uiso 1 1 calc GR
H10B H 0.177740 0.729488 0.511555 0.028 Uiso 1 1 calc GR
H10C H 0.258119 0.761490 0.567682 0.028 Uiso 1 1 calc GR
C11 C 0.3820(4) 0.0682(4) 0.66954(19) 0.0169(9) Uani 1 1 d .
C12 C 0.4609(4) 0.0554(4) 0.7149(2) 0.0183(9) Uani 1 1 d .
C13 C 0.4005(4) 0.0532(4) 0.7645(2) 0.0184(9) Uani 1 1 d .
C14 C 0.2817(4) 0.0612(4) 0.74923(19) 0.0179(9) Uani 1 1 d .
C15 C 0.2706(4) 0.0712(4) 0.69115(19) 0.0167(9) Uani 1 1 d .
C16 C 0.4056(4) 0.0664(4) 0.60953(19) 0.0222(10) Uani 1 1 d .
H16A H 0.354127 0.112973 0.591840 0.033 Uiso 1 1 calc GR
H16B H 0.393672 -0.011003 0.590579 0.033 Uiso 1 1 calc GR
H16C H 0.484275 0.096081 0.606990 0.033 Uiso 1 1 calc GR
C17 C 0.5862(4) 0.0496(4) 0.7116(2) 0.0262(11) Uani 1 1 d .
H17A H 0.612656 0.092706 0.682634 0.039 Uiso 1 1 calc GR
H17B H 0.601924 -0.028951 0.702438 0.039 Uiso 1 1 calc GR
H17C H 0.625740 0.081219 0.747467 0.039 Uiso 1 1 calc GR
C18 C 0.4487(4) 0.0373(5) 0.8208(2) 0.0279(11) Uani 1 1 d .
H18A H 0.530688 0.058108 0.823982 0.042 Uiso 1 1 calc GR
H18B H 0.433911 -0.041674 0.826145 0.042 Uiso 1 1 calc GR
H18C H 0.412939 0.084887 0.849249 0.042 Uiso 1 1 calc GR
C19 C 0.1895(4) 0.0596(4) 0.7882(2) 0.0235(10) Uani 1 1 d .
H19A H 0.217882 0.100459 0.824599 0.035 Uiso 1 1 calc GR
H19B H 0.164726 -0.018356 0.792239 0.035 Uiso 1 1 calc GR
H19C H 0.125219 0.095584 0.773431 0.035 Uiso 1 1 calc GR
C20 C 0.1618(4) 0.0799(4) 0.6582(2) 0.0213(10) Uani 1 1 d .
H20A H 0.108744 0.115950 0.682533 0.032 Uiso 1 1 calc GR
H20B H 0.128745 0.004561 0.642128 0.032 Uiso 1 1 calc GR
H20C H 0.176720 0.125004 0.628238 0.032 Uiso 1 1 calc GR
C21 C -0.0821(4) 0.3072(4) 0.84165(19) 0.0158(9) Uani 1 1 d .
C22 C -0.0946(4) 0.4121(4) 0.87539(19) 0.0188(9) Uani 1 1 d .
C23 C -0.1097(4) 0.4964(4) 0.83971(19) 0.0162(9) Uani 1 1 d .
C24 C -0.1131(3) 0.4424(4) 0.78291(18) 0.0151(8) Uani 1 1 d .
C25 C -0.0964(4) 0.3268(4) 0.78399(18) 0.0156(9) Uani 1 1 d .
C26 C -0.0712(4) 0.1956(4) 0.8613(2) 0.0225(10) Uani 1 1 d .
H26A H -0.030714 0.148436 0.834737 0.034 Uiso 1 1 calc GR
H26B H -0.146983 0.158630 0.864298 0.034 Uiso 1 1 calc GR
H26C H -0.028941 0.206783 0.897831 0.034 Uiso 1 1 calc GR
C27 C -0.0885(4) 0.4313(5) 0.93805(19) 0.0261(11) Uani 1 1 d .
H27A H -0.041509 0.377245 0.952748 0.039 Uiso 1 1 calc GR
H27B H -0.165124 0.421300 0.950696 0.039 Uiso 1 1 calc GR
H27C H -0.054975 0.507883 0.951450 0.039 Uiso 1 1 calc GR
C28 C -0.1280(4) 0.6178(4) 0.8572(2) 0.0239(10) Uani 1 1 d .
H28A H -0.101546 0.639441 0.896387 0.036 Uiso 1 1 calc GR
H28B H -0.209022 0.627760 0.852189 0.036 Uiso 1 1 calc GR
H28C H -0.085415 0.665138 0.834315 0.036 Uiso 1 1 calc GR
C29 C -0.1337(4) 0.4977(4) 0.73182(19) 0.0211(10) Uani 1 1 d .
H29A H -0.105631 0.577366 0.739686 0.032 Uiso 1 1 calc GR
H29B H -0.215231 0.490817 0.721012 0.032 Uiso 1 1 calc GR
H29C H -0.093659 0.461008 0.701425 0.032 Uiso 1 1 calc GR
C30 C -0.0932(4) 0.2399(4) 0.7343(2) 0.0224(10) Uani 1 1 d .
H30A H -0.056578 0.274142 0.704783 0.034 Uiso 1 1 calc GR
H30B H -0.170737 0.209689 0.720915 0.034 Uiso 1 1 calc GR
H30C H -0.050055 0.178871 0.744608 0.034 Uiso 1 1 calc GR
C31 C 0.1709(3) 0.5829(3) 0.75573(17) 0.0111(8) Uani 1 1 d .
C32 C 0.2423(4) 0.6893(4) 0.74940(18) 0.0143(8) Uani 1 1 d .
H32A H 0.212654 0.754364 0.771203 0.017 Uiso 1 1 calc R
H32B H 0.321471 0.684683 0.763799 0.017 Uiso 1 1 calc R
C33 C 0.3921(3) 0.4335(4) 0.70093(17) 0.0130(8) Uani 1 1 d .
C34 C 0.5067(4) 0.4361(4) 0.7323(2) 0.0175(9) Uani 1 1 d .
H34A H 0.565633 0.474329 0.712427 0.021 Uiso 1 1 calc R
H34B H 0.505595 0.478824 0.769869 0.021 Uiso 1 1 calc R
C35 C 0.2769(4) 0.3584(4) 0.82237(19) 0.0150(8) Uani 1 1 d .
C36 C 0.2880(3) 0.4388(4) 0.87625(18) 0.0159(9) Uani 1 1 d .
H36A H 0.330981 0.405789 0.905312 0.019 Uiso 1 1 calc R
H36B H 0.330607 0.510163 0.870709 0.019 Uiso 1 1 calc R
F1 F -0.1382(3) 0.7758(3) 0.70032(15) 0.0467(9) Uani 1 1 d .
F2 F -0.0646(3) 0.9483(3) 0.74066(16) 0.0441(9) Uani 1 1 d .
F3 F 0.0426(3) 0.8376(3) 0.68693(13) 0.0339(8) Uani 1 1 d .
F4 F -0.0006(3) 0.7928(3) 0.77110(13) 0.0419(9) Uani 1 1 d .
B1 B -0.0415(5) 0.8389(5) 0.7253(2) 0.0235(12) Uani 1 1 d .
F5 F 0.7443(3) 0.3790(3) 0.58414(14) 0.0381(8) Uani 1 1 d .
F6 F 0.6156(3) 0.2320(3) 0.55343(15) 0.0471(9) Uani 1 1 d .
F7 F 0.5633(3) 0.3848(3) 0.60843(14) 0.0371(8) Uani 1 1 d .
F8 F 0.6755(3) 0.2664(3) 0.64499(13) 0.0338(7) Uani 1 1 d .
B2 B 0.6495(5) 0.3161(5) 0.5969(2) 0.0229(11) Uani 1 1 d .
F9 F 0.2320(4) 0.2046(4) 0.92869(16) 0.0652(12) Uani 1 1 d .
F10 F 0.3173(4) 0.3105(4) 1.00425(19) 0.0682(13) Uani 1 1 d .
F11 F 0.1342(4) 0.3183(4) 0.98242(17) 0.0623(12) Uani 1 1 d .
F12 F 0.1926(3) 0.1658(3) 1.01484(17) 0.0536(10) Uani 1 1 d .
B3 B 0.2229(5) 0.2477(5) 0.9822(3) 0.0293(13) Uani 1 1 d .
O1D O 0.1776(3) 0.6853(3) 0.94350(16) 0.0330(9) Uani 1 1 d .
N1D N 0.1033(4) 0.8509(3) 0.93760(16) 0.0220(9) Uani 1 1 d .
C13D C 0.1385(4) 0.7552(4) 0.9161(2) 0.0260(11) Uani 1 1 d .
H13D H 0.133720 0.738245 0.876725 0.031 Uiso 1 1 calc R
C14D C 0.1032(5) 0.8805(4) 0.9973(2) 0.0293(12) Uani 1 1 d .
H14A H 0.026644 0.864111 1.008872 0.044 Uiso 1 1 calc GR
H14B H 0.127057 0.960727 1.007404 0.044 Uiso 1 1 calc GR
H14C H 0.156012 0.836490 1.015860 0.044 Uiso 1 1 calc GR
C15D C 0.0509(5) 0.9246(5) 0.9028(2) 0.0349(13) Uani 1 1 d .
H15A H -0.027419 0.932082 0.912482 0.052 Uiso 1 1 calc GR
H15B H 0.050879 0.892598 0.863657 0.052 Uiso 1 1 calc GR
H15C H 0.093796 0.998743 0.908915 0.052 Uiso 1 1 calc GR
O2D O 0.4818(5) 0.6490(5) 0.8392(2) 0.0730(17) Uani 1 1 d .
N2D N 0.6272(4) 0.7823(5) 0.8306(2) 0.0423(13) Uani 1 1 d .
C4D C 0.5595(7) 0.7213(7) 0.8594(3) 0.0550(19) Uani 1 1 d .
H4D H 0.571766 0.734304 0.898746 0.066 Uiso 1 1 calc R
C5D C 0.7129(6) 0.8692(6) 0.8554(3) 0.058(2) Uani 1 1 d .
H5DA H 0.689300 0.942687 0.848942 0.087 Uiso 1 1 calc GR
H5DB H 0.784720 0.857448 0.838561 0.087 Uiso 1 1 calc GR
H5DC H 0.722993 0.866468 0.895438 0.087 Uiso 1 1 calc GR
C6D C 0.6106(7) 0.7639(6) 0.7720(3) 0.059(2) Uani 1 1 d .
H6DA H 0.560243 0.695112 0.760358 0.089 Uiso 1 1 calc GR
H6DB H 0.683866 0.756123 0.756038 0.089 Uiso 1 1 calc GR
H6DC H 0.576210 0.827826 0.758983 0.089 Uiso 1 1 calc GR
O3D O 0.4403(3) 0.8005(3) 0.64924(15) 0.0258(8) Uani 1 1 d .
N3D N 0.5960(3) 0.7446(3) 0.6077(2) 0.0266(10) Uani 1 1 d .
C7D C 0.5135(4) 0.7347(4) 0.6405(2) 0.0243(10) Uani 1 1 d .
H7D H 0.509593 0.670648 0.659469 0.029 Uiso 1 1 calc R
C8D C 0.6796(5) 0.6627(5) 0.6001(3) 0.0406(15) Uani 1 1 d .
H8DA H 0.755233 0.699082 0.613204 0.061 Uiso 1 1 calc GR
H8DB H 0.678972 0.633028 0.560562 0.061 Uiso 1 1 calc GR
H8DC H 0.660878 0.600917 0.621390 0.061 Uiso 1 1 calc GR
C9D C 0.5994(5) 0.8348(5) 0.5714(3) 0.0414(15) Uani 1 1 d .
H9DA H 0.558189 0.806509 0.535471 0.062 Uiso 1 1 calc GR
H9DB H 0.678475 0.858059 0.565577 0.062 Uiso 1 1 calc GR
H9DC H 0.563864 0.899376 0.589240 0.062 Uiso 1 1 calc GR
O4D O 0.0753(3) 0.1773(3) 0.47586(16) 0.0332(9) Uani 1 1 d .
N4D N 0.1349(3) 0.0126(3) 0.43613(16) 0.0197(8) Uani 1 1 d .
C10D C 0.1691(5) -0.0240(5) 0.4885(2) 0.0343(13) Uani 1 1 d .
H10D H 0.167145 0.037996 0.518707 0.051 Uiso 1 1 calc GR
H10E H 0.246321 -0.047037 0.487259 0.051 Uiso 1 1 calc GR
H10F H 0.116983 -0.087661 0.494903 0.051 Uiso 1 1 calc GR
C11D C 0.1480(5) -0.0617(5) 0.3856(2) 0.0350(13) Uani 1 1 d .
H11A H 0.096849 -0.130368 0.384203 0.052 Uiso 1 1 calc GR
H11B H 0.226625 -0.081126 0.385192 0.052 Uiso 1 1 calc GR
H11C H 0.129499 -0.024058 0.353357 0.052 Uiso 1 1 calc GR
C12D C 0.0905(4) 0.1104(4) 0.4353(2) 0.0223(10) Uani 1 1 d .
H12D H 0.068615 0.129995 0.399800 0.027 Uiso 1 1 calc R
O5D O 0.6482(3) 0.2644(4) 0.83563(17) 0.0418(11) Uani 1 1 d .
N5D N 0.6143(4) 0.3571(5) 0.9190(2) 0.0396(13) Uani 1 1 d .
C2AA C 0.6382(6) 0.2695(7) 0.8869(4) 0.059(2) Uani 1 1 d .
H2AA H 0.649139 0.203649 0.903403 0.070 Uiso 1 1 calc R
C3AA C 0.5981(8) 0.3736(10) 0.9751(3) 0.100(4) Uani 1 1 d .
H3AA H 0.609163 0.304224 0.990924 0.151 Uiso 1 1 calc GR
H3AB H 0.520881 0.394007 0.980416 0.151 Uiso 1 1 calc GR
H3AC H 0.652882 0.434230 0.993848 0.151 Uiso 1 1 calc GR
C4AA C 0.6073(6) 0.4612(8) 0.8913(4) 0.071(2) Uani 1 1 d .
H4AA H 0.531119 0.486383 0.893813 0.106 Uiso 1 1 calc GR
H4AB H 0.622913 0.444404 0.852167 0.106 Uiso 1 1 calc GR
H4AC H 0.663430 0.520627 0.910049 0.106 Uiso 1 1 calc GR
C1S C 0.4643(8) 0.0894(10) 0.9785(5) 0.097(3) Uani 1 1 d .
H1SA H 0.443006 0.131528 0.947717 0.116 Uiso 1 1 calc R
H1SB H 0.454214 0.136336 1.014094 0.116 Uiso 1 1 calc R
C2S C 0.3915(8) -0.0171(9) 0.9737(5) 0.109(4) Uani 1 1 d .
H2SA H 0.310344 -0.003173 0.971416 0.131 Uiso 1 1 calc R
H2SB H 0.406544 -0.068003 0.940117 0.131 Uiso 1 1 calc R
C3S C 0.4208(6) -0.0654(6) 1.0237(3) 0.056(2) Uani 1 1 d .
H3SA H 0.411718 -0.011501 1.057199 0.068 Uiso 1 1 calc R
H3SB H 0.371171 -0.134974 1.025115 0.068 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O1 Ir1 O3 82.55(11) .
O1 Ir1 N1 76.77(12) .
O1 Ir1 C1 163.71(14) .
O1 Ir1 C2 124.26(14) .
O1 Ir1 C3 99.26(14) .
O1 Ir1 C5 142.71(14) .
O3 Ir1 C2 100.79(14) .
O3 Ir1 C3 130.42(14) .
N1 Ir1 O3 79.72(12) .
N1 Ir1 C2 158.95(14) .
N1 Ir1 C3 149.35(15) .
C1 Ir1 O3 101.47(14) .
C1 Ir1 N1 119.39(15) .
C1 Ir1 C2 39.63(16) .
C1 Ir1 C3 66.01(16) .
C3 Ir1 C2 38.43(15) .
C4 Ir1 O1 106.96(14) .
C4 Ir1 O3 166.43(14) .
C4 Ir1 N1 111.50(16) .
C4 Ir1 C1 66.72(16) .
C4 Ir1 C2 65.95(16) .
C4 Ir1 C3 39.83(16) .
C4 Ir1 C5 39.68(16) .
C5 Ir1 O3 133.68(14) .
C5 Ir1 N1 98.60(15) .
C5 Ir1 C1 39.28(15) .
C5 Ir1 C2 65.62(16) .
C5 Ir1 C3 65.96(16) .
O4 Ir2 O5 83.33(12) .
O4 Ir2 C11 106.77(15) .
O4 Ir2 C12 141.24(15) .
O4 Ir2 C13 165.30(15) .
O4 Ir2 C14 126.35(14) .
O4 Ir2 C15 100.48(14) .
O5 Ir2 C11 165.70(15) .
O5 Ir2 C13 101.32(15) .
O5 Ir2 C14 99.94(15) .
O5 Ir2 C15 129.81(14) .
N2 Ir2 O4 77.42(12) .
N2 Ir2 O5 78.59(13) .
N2 Ir2 C11 113.06(16) .
N2 Ir2 C12 97.86(15) .
N2 Ir2 C13 117.08(16) .
N2 Ir2 C14 156.10(16) .
N2 Ir2 C15 151.44(16) .
C11 Ir2 C13 66.43(18) .
C11 Ir2 C14 65.99(17) .
C11 Ir2 C15 39.61(16) .
C12 Ir2 O5 134.07(15) .
C12 Ir2 C11 39.30(17) .
C12 Ir2 C13 39.54(18) .
C12 Ir2 C14 65.77(17) .
C12 Ir2 C15 65.70(17) .
C13 Ir2 C14 39.36(17) .
C13 Ir2 C15 65.76(18) .
C15 Ir2 C14 38.71(17) .
O2 Ir3 O6 83.81(11) .
O2 Ir3 C24 101.13(14) .
O2 Ir3 C25 130.92(14) .
O6 Ir3 C24 125.68(14) .
O6 Ir3 C25 99.76(14) .
N3 Ir3 O2 78.64(13) .
N3 Ir3 O6 77.74(13) .
N3 Ir3 C21 111.82(16) .
N3 Ir3 C22 97.55(16) .
N3 Ir3 C23 117.48(16) .
N3 Ir3 C24 156.57(15) .
N3 Ir3 C25 150.25(16) .
C21 Ir3 O2 166.87(14) .
C21 Ir3 O6 105.74(14) .
C21 Ir3 C22 39.55(17) .
C21 Ir3 C23 66.72(17) .
C21 Ir3 C24 66.06(17) .
C21 Ir3 C25 39.67(17) .
C22 Ir3 O2 133.94(15) .
C22 Ir3 O6 140.87(16) .
C22 Ir3 C24 65.46(17) .
C22 Ir3 C25 65.48(17) .
C23 Ir3 O2 101.78(15) .
C23 Ir3 O6 164.43(15) .
C23 Ir3 C22 39.40(17) .
C23 Ir3 C24 39.25(17) .
C23 Ir3 C25 65.53(17) .
C25 Ir3 C24 38.44(17) .
C31 O1 Ir1 116.1(3) .
C31 O2 Ir3 125.1(3) .
C33 O3 Ir1 124.8(3) .
C33 O4 Ir2 116.4(3) .
C35 O5 Ir2 125.8(3) .
C35 O6 Ir3 115.9(3) .
Ir1 N1 H1A 109.6 .
Ir1 N1 H1B 109.6 .
H1A N1 H1B 108.1 .
C32 N1 Ir1 110.3(3) .
C32 N1 H1A 109.6 .
C32 N1 H1B 109.6 .
Ir2 N2 H2A 109.4 .
Ir2 N2 H2B 109.4 .
H2A N2 H2B 108.0 .
C34 N2 Ir2 111.3(3) .
C34 N2 H2A 109.4 .
C34 N2 H2B 109.4 .
Ir3 N3 H3A 109.3 .
Ir3 N3 H3B 109.3 .
H3A N3 H3B 107.9 .
C36 N3 Ir3 111.7(3) .
C36 N3 H3A 109.3 .
C36 N3 H3B 109.3 .
C2 C1 Ir1 71.0(2) .
C2 C1 C6 125.9(4) .
C5 C1 Ir1 70.1(2) .
C5 C1 C2 107.0(4) .
C5 C1 C6 126.9(4) .
C6 C1 Ir1 127.7(3) .
C1 C2 Ir1 69.4(2) .
C1 C2 C7 125.3(4) .
C3 C2 Ir1 70.7(2) .
C3 C2 C1 108.8(4) .
C3 C2 C7 125.9(4) .
C7 C2 Ir1 127.3(3) .
C2 C3 Ir1 70.8(2) .
C2 C3 C4 108.1(4) .
C2 C3 C8 125.7(4) .
C4 C3 Ir1 68.9(2) .
C4 C3 C8 126.2(4) .
C8 C3 Ir1 125.1(3) .
C3 C4 Ir1 71.3(2) .
C3 C4 C9 126.1(4) .
C5 C4 Ir1 70.4(2) .
C5 C4 C3 107.0(3) .
C5 C4 C9 126.5(4) .
C9 C4 Ir1 128.3(3) .
C1 C5 Ir1 70.6(2) .
C1 C5 C4 109.0(4) .
C1 C5 C10 124.9(4) .
C4 C5 Ir1 69.9(2) .
C4 C5 C10 126.1(4) .
C10 C5 Ir1 125.0(3) .
C1 C6 H6A 109.5 .
C1 C6 H6B 109.5 .
C1 C6 H6C 109.5 .
H6A C6 H6B 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7B 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C8 H8A 109.5 .
C3 C8 H8B 109.5 .
C3 C8 H8C 109.5 .
H8A C8 H8B 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C9 H9A 109.5 .
C4 C9 H9B 109.5 .
C4 C9 H9C 109.5 .
H9A C9 H9B 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C5 C10 H10A 109.5 .
C5 C10 H10B 109.5 .
C5 C10 H10C 109.5 .
H10A C10 H10B 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 Ir2 70.2(3) .
C12 C11 C15 107.2(4) .
C12 C11 C16 127.2(4) .
C15 C11 Ir2 70.9(2) .
C15 C11 C16 125.3(4) .
C16 C11 Ir2 129.0(3) .
C11 C12 Ir2 70.5(2) .
C11 C12 C13 108.8(4) .
C11 C12 C17 125.5(4) .
C13 C12 Ir2 70.4(2) .
C13 C12 C17 125.7(4) .
C17 C12 Ir2 123.4(3) .
C12 C13 Ir2 70.1(3) .
C12 C13 C14 107.6(4) .
C12 C13 C18 126.9(4) .
C14 C13 Ir2 71.6(3) .
C14 C13 C18 125.4(4) .
C18 C13 Ir2 127.0(4) .
C13 C14 Ir2 69.1(3) .
C13 C14 C19 124.9(4) .
C15 C14 Ir2 70.1(3) .
C15 C14 C13 107.8(4) .
C15 C14 C19 127.3(4) .
C19 C14 Ir2 126.1(3) .
C11 C15 Ir2 69.5(2) .
C11 C15 C20 125.9(4) .
C14 C15 Ir2 71.2(3) .
C14 C15 C11 108.6(4) .
C14 C15 C20 125.5(4) .
C20 C15 Ir2 126.5(3) .
C11 C16 H16A 109.5 .
C11 C16 H16B 109.5 .
C11 C16 H16C 109.5 .
H16A C16 H16B 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C12 C17 H17A 109.5 .
C12 C17 H17B 109.5 .
C12 C17 H17C 109.5 .
H17A C17 H17B 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C13 C18 H18A 109.5 .
C13 C18 H18B 109.5 .
C13 C18 H18C 109.5 .
H18A C18 H18B 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C14 C19 H19A 109.5 .
C14 C19 H19B 109.5 .
C14 C19 H19C 109.5 .
H19A C19 H19B 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C15 C20 H20A 109.5 .
C15 C20 H20B 109.5 .
C15 C20 H20C 109.5 .
H20A C20 H20B 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C22 C21 Ir3 70.5(3) .
C22 C21 C25 106.7(4) .
C22 C21 C26 126.9(4) .
C25 C21 Ir3 71.7(3) .
C25 C21 C26 125.9(4) .
C26 C21 Ir3 128.6(3) .
C21 C22 Ir3 70.0(2) .
C21 C22 C27 125.5(4) .
C23 C22 Ir3 70.2(2) .
C23 C22 C21 108.8(4) .
C23 C22 C27 125.6(4) .
C27 C22 Ir3 124.1(3) .
C22 C23 Ir3 70.4(2) .
C22 C23 C24 107.7(4) .
C22 C23 C28 127.0(4) .
C24 C23 Ir3 72.0(2) .
C24 C23 C28 125.2(4) .
C28 C23 Ir3 126.6(3) .
C23 C24 Ir3 68.7(2) .
C23 C24 C29 125.9(4) .
C25 C24 Ir3 70.5(2) .
C25 C24 C23 107.9(4) .
C25 C24 C29 126.1(4) .
C29 C24 Ir3 127.6(3) .
C21 C25 Ir3 68.7(2) .
C21 C25 C30 125.4(4) .
C24 C25 Ir3 71.1(2) .
C24 C25 C21 108.6(4) .
C24 C25 C30 126.0(4) .
C30 C25 Ir3 125.7(3) .
C21 C26 H26A 109.5 .
C21 C26 H26B 109.5 .
C21 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C22 C27 H27A 109.5 .
C22 C27 H27B 109.5 .
C22 C27 H27C 109.5 .
H27A C27 H27B 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C23 C28 H28A 109.5 .
C23 C28 H28B 109.5 .
C23 C28 H28C 109.5 .
H28A C28 H28B 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C24 C29 H29A 109.5 .
C24 C29 H29B 109.5 .
C24 C29 H29C 109.5 .
H29A C29 H29B 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C25 C30 H30A 109.5 .
C25 C30 H30B 109.5 .
C25 C30 H30C 109.5 .
H30A C30 H30B 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
O1 C31 O2 124.6(4) .
O1 C31 C32 119.2(4) .
O2 C31 C32 116.2(4) .
N1 C32 C31 109.6(3) .
N1 C32 H32A 109.7 .
N1 C32 H32B 109.7 .
C31 C32 H32A 109.7 .
C31 C32 H32B 109.7 .
H32A C32 H32B 108.2 .
O3 C33 C34 116.4(4) .
O4 C33 O3 124.8(4) .
O4 C33 C34 118.8(4) .
N2 C34 C33 109.9(4) .
N2 C34 H34A 109.7 .
N2 C34 H34B 109.7 .
C33 C34 H34A 109.7 .
C33 C34 H34B 109.7 .
H34A C34 H34B 108.2 .
O5 C35 C36 115.5(4) .
O6 C35 O5 125.0(4) .
O6 C35 C36 119.4(4) .
N3 C36 C35 110.3(3) .
N3 C36 H36A 109.6 .
N3 C36 H36B 109.6 .
C35 C36 H36A 109.6 .
C35 C36 H36B 109.6 .
H36A C36 H36B 108.1 .
F1 B1 F3 108.8(5) .
F1 B1 F4 110.4(5) .
F2 B1 F1 109.9(5) .
F2 B1 F3 108.9(4) .
F2 B1 F4 110.6(5) .
F4 B1 F3 108.1(4) .
F5 B2 F6 109.7(4) .
F5 B2 F7 110.1(5) .
F5 B2 F8 109.5(4) .
F6 B2 F7 111.2(4) .
F6 B2 F8 108.7(4) .
F7 B2 F8 107.7(4) .
F9 B3 F11 107.0(5) .
F9 B3 F12 112.5(5) .
F10 B3 F9 111.9(6) .
F10 B3 F11 107.6(5) .
F10 B3 F12 110.9(5) .
F12 B3 F11 106.6(5) .
C13D N1D C14D 120.8(4) .
C13D N1D C15D 121.5(4) .
C14D N1D C15D 117.3(4) .
O1D C13D N1D 124.8(5) .
O1D C13D H13D 117.6 .
N1D C13D H13D 117.6 .
N1D C14D H14A 109.5 .
N1D C14D H14B 109.5 .
N1D C14D H14C 109.5 .
H14A C14D H14B 109.5 .
H14A C14D H14C 109.5 .
H14B C14D H14C 109.5 .
N1D C15D H15A 109.5 .
N1D C15D H15B 109.5 .
N1D C15D H15C 109.5 .
H15A C15D H15B 109.5 .
H15A C15D H15C 109.5 .
H15B C15D H15C 109.5 .
C4D N2D C5D 124.3(6) .
C4D N2D C6D 118.0(6) .
C6D N2D C5D 117.7(6) .
O2D C4D N2D 125.8(7) .
O2D C4D H4D 117.1 .
N2D C4D H4D 117.1 .
N2D C5D H5DA 109.5 .
N2D C5D H5DB 109.5 .
N2D C5D H5DC 109.5 .
H5DA C5D H5DB 109.5 .
H5DA C5D H5DC 109.5 .
H5DB C5D H5DC 109.5 .
N2D C6D H6DA 109.5 .
N2D C6D H6DB 109.5 .
N2D C6D H6DC 109.5 .
H6DA C6D H6DB 109.5 .
H6DA C6D H6DC 109.5 .
H6DB C6D H6DC 109.5 .
C7D N3D C8D 122.7(5) .
C7D N3D C9D 119.8(4) .
C8D N3D C9D 117.2(5) .
O3D C7D N3D 126.4(5) .
O3D C7D H7D 116.8 .
N3D C7D H7D 116.8 .
N3D C8D H8DA 109.5 .
N3D C8D H8DB 109.5 .
N3D C8D H8DC 109.5 .
H8DA C8D H8DB 109.5 .
H8DA C8D H8DC 109.5 .
H8DB C8D H8DC 109.5 .
N3D C9D H9DA 109.5 .
N3D C9D H9DB 109.5 .
N3D C9D H9DC 109.5 .
H9DA C9D H9DB 109.5 .
H9DA C9D H9DC 109.5 .
H9DB C9D H9DC 109.5 .
C10D N4D C11D 117.7(4) .
C12D N4D C10D 120.4(4) .
C12D N4D C11D 121.9(4) .
N4D C10D H10D 109.5 .
N4D C10D H10E 109.5 .
N4D C10D H10F 109.5 .
H10D C10D H10E 109.5 .
H10D C10D H10F 109.5 .
H10E C10D H10F 109.5 .
N4D C11D H11A 109.5 .
N4D C11D H11B 109.5 .
N4D C11D H11C 109.5 .
H11A C11D H11B 109.5 .
H11A C11D H11C 109.5 .
H11B C11D H11C 109.5 .
O4D C12D N4D 126.0(5) .
O4D C12D H12D 117.0 .
N4D C12D H12D 117.0 .
C2AA N5D C3AA 131.2(8) .
C2AA N5D C4AA 114.9(7) .
C3AA N5D C4AA 113.8(7) .
O5D C2AA N5D 125.1(8) .
O5D C2AA H2AA 117.4 .
N5D C2AA H2AA 117.4 .
N5D C3AA H3AA 109.5 .
N5D C3AA H3AB 109.5 .
N5D C3AA H3AC 109.5 .
H3AA C3AA H3AB 109.5 .
H3AA C3AA H3AC 109.5 .
H3AB C3AA H3AC 109.5 .
N5D C4AA H4AA 109.5 .
N5D C4AA H4AB 109.5 .
N5D C4AA H4AC 109.5 .
H4AA C4AA H4AB 109.5 .
H4AA C4AA H4AC 109.5 .
H4AB C4AA H4AC 109.5 .
H1SA C1S H1SB 108.3 .
C2S C1S H1SA 109.9 .
C2S C1S H1SB 109.9 .
C3S C1S H1SA 109.9 2_657
C3S C1S H1SB 109.9 2_657
C3S C1S C2S 109.0(9) 2_657
C1S C2S H2SA 110.7 .
C1S C2S H2SB 110.7 .
H2SA C2S H2SB 108.8 .
C3S C2S C1S 105.3(9) .
C3S C2S H2SA 110.7 .
C3S C2S H2SB 110.7 .
C1S C3S C2S 106.7(8) 2_657
C1S C3S H3SA 110.4 2_657
C1S C3S H3SB 110.4 2_657
C2S C3S H3SA 110.4 .
C2S C3S H3SB 110.4 .
H3SA C3S H3SB 108.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.131(3) .
Ir1 O3 2.144(3) .
Ir1 N1 2.140(4) .
Ir1 C1 2.139(4) .
Ir1 C2 2.161(4) .
Ir1 C3 2.160(4) .
Ir1 C4 2.127(4) .
Ir1 C5 2.133(4) .
Ir2 O4 2.125(3) .
Ir2 O5 2.134(3) .
Ir2 N2 2.121(4) .
Ir2 C11 2.134(4) .
Ir2 C12 2.130(4) .
Ir2 C13 2.135(4) .
Ir2 C14 2.168(5) .
Ir2 C15 2.154(4) .
Ir3 O2 2.131(3) .
Ir3 O6 2.136(3) .
Ir3 N3 2.119(4) .
Ir3 C21 2.123(5) .
Ir3 C22 2.130(4) .
Ir3 C23 2.128(4) .
Ir3 C24 2.172(4) .
Ir3 C25 2.163(4) .
O1 C31 1.256(5) .
O2 C31 1.275(5) .
O3 C33 1.267(5) .
O4 C33 1.258(5) .
O5 C35 1.267(5) .
O6 C35 1.252(5) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 C32 1.480(5) .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
N2 C34 1.477(5) .
N3 H3A 0.9100 .
N3 H3B 0.9100 .
N3 C36 1.474(5) .
C1 C2 1.458(6) .
C1 C5 1.436(6) .
C1 C6 1.492(6) .
C2 C3 1.422(6) .
C2 C7 1.495(6) .
C3 C4 1.460(6) .
C3 C8 1.486(6) .
C4 C5 1.446(6) .
C4 C9 1.499(6) .
C5 C10 1.501(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.434(6) .
C11 C15 1.453(6) .
C11 C16 1.501(6) .
C12 C13 1.443(6) .
C12 C17 1.499(6) .
C13 C14 1.449(6) .
C13 C18 1.493(7) .
C14 C15 1.432(6) .
C14 C19 1.492(6) .
C15 C20 1.495(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.439(6) .
C21 C25 1.455(6) .
C21 C26 1.498(6) .
C22 C23 1.435(6) .
C22 C27 1.508(6) .
C23 C24 1.445(6) .
C23 C28 1.507(6) .
C24 C25 1.427(6) .
C24 C29 1.502(6) .
C25 C30 1.497(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.508(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.514(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.516(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
F1 B1 1.382(7) .
F2 B1 1.378(6) .
F3 B1 1.407(6) .
F4 B1 1.388(6) .
F5 B2 1.378(6) .
F6 B2 1.382(7) .
F7 B2 1.387(6) .
F8 B2 1.411(6) .
F9 B3 1.351(7) .
F10 B3 1.339(7) .
F11 B3 1.407(7) .
F12 B3 1.384(7) .
O1D C13D 1.243(6) .
N1D C13D 1.315(6) .
N1D C14D 1.448(6) .
N1D C15D 1.454(7) .
C13D H13D 0.9500 .
C14D H14A 0.9800 .
C14D H14B 0.9800 .
C14D H14C 0.9800 .
C15D H15A 0.9800 .
C15D H15B 0.9800 .
C15D H15C 0.9800 .
O2D C4D 1.244(8) .
N2D C4D 1.335(9) .
N2D C5D 1.440(8) .
N2D C6D 1.412(8) .
C4D H4D 0.9500 .
C5D H5DA 0.9800 .
C5D H5DB 0.9800 .
C5D H5DC 0.9800 .
C6D H6DA 0.9800 .
C6D H6DB 0.9800 .
C6D H6DC 0.9800 .
O3D C7D 1.233(6) .
N3D C7D 1.308(6) .
N3D C8D 1.460(6) .
N3D C9D 1.487(7) .
C7D H7D 0.9500 .
C8D H8DA 0.9800 .
C8D H8DB 0.9800 .
C8D H8DC 0.9800 .
C9D H9DA 0.9800 .
C9D H9DB 0.9800 .
C9D H9DC 0.9800 .
O4D C12D 1.223(6) .
N4D C10D 1.447(6) .
N4D C11D 1.447(6) .
N4D C12D 1.333(6) .
C10D H10D 0.9800 .
C10D H10E 0.9800 .
C10D H10F 0.9800 .
C11D H11A 0.9800 .
C11D H11B 0.9800 .
C11D H11C 0.9800 .
C12D H12D 0.9500 .
O5D C2AA 1.254(9) .
N5D C2AA 1.291(9) .
N5D C3AA 1.382(9) .
N5D C4AA 1.505(9) .
C2AA H2AA 0.9500 .
C3AA H3AA 0.9800 .
C3AA H3AB 0.9800 .
C3AA H3AC 0.9800 .
C4AA H4AA 0.9800 .
C4AA H4AB 0.9800 .
C4AA H4AC 0.9800 .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.473(13) .
C1S C3S 1.418(11) 2_657
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.452(12) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
